CID 102229196

Chebi:228153

Structural Information

Molecular Formula
C15H21NO7
SMILES
C1[C@H]([C@H]([C@@H]([C@](O1)(CN[C@@H](CC2=CC=CC=C2)C(=O)O)O)O)O)O
InChI
InChI=1S/C15H21NO7/c17-11-7-23-15(22,13(19)12(11)18)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,16-19,22H,6-8H2,(H,20,21)/t10-,11+,12+,13-,15+/m0/s1
InChIKey
CPXVOVGNKRERLG-IHWVXMPCSA-N
Compound name
(2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1318 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13908 173.6
[M+Na]+ 350.12102 176.3
[M-H]- 326.12452 173.7
[M+NH4]+ 345.16562 183.8
[M+K]+ 366.09496 175.1
[M+H-H2O]+ 310.12906 167.3
[M+HCOO]- 372.13000 185.2
[M+CH3COO]- 386.14565 199.8
[M+Na-2H]- 348.10647 174.6
[M]+ 327.13125 169.5
[M]- 327.13235 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.